USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 132 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 61 HIS : no HE2:sc= -3.53! C(o=-3.5!,f=-5.5!) USER MOD Single : A 67 GLN : amide:sc= -2.72! K(o=-2.7!,f=-0.033) USER MOD Single : A 69 HIS : no HD1:sc= -0.223 X(o=-0.22,f=-0.014) USER MOD Single : A 75 GLN : amide:sc= -0.437 K(o=-0.44,f=-1.2) USER MOD Single : A 77 HIS : no HE2:sc= -3.27! C(o=-3.3!,f=-4.6!) USER MOD Single : A 83 GLN : amide:sc= 0.54 K(o=0.54,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 2.148 -1.222 36.404 1.00 0.00 N ATOM 2 CA HIS A 61 3.498 -1.737 36.607 1.00 0.00 C ATOM 3 C HIS A 61 3.818 -1.939 38.105 1.00 0.00 C ATOM 4 O HIS A 61 2.934 -1.840 38.949 1.00 0.00 O ATOM 5 CB HIS A 61 4.540 -0.951 35.785 1.00 0.00 C ATOM 6 CG HIS A 61 5.872 -1.657 35.696 1.00 0.00 C ATOM 7 ND1 HIS A 61 7.115 -1.074 35.799 1.00 0.00 N ATOM 8 CD2 HIS A 61 6.054 -3.014 35.709 1.00 0.00 C ATOM 9 CE1 HIS A 61 8.022 -2.064 35.885 1.00 0.00 C ATOM 10 NE2 HIS A 61 7.409 -3.257 35.869 1.00 0.00 N ATOM 0 HA HIS A 61 3.557 -2.745 36.197 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.153 -0.787 34.779 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.684 0.031 36.235 1.00 0.00 H new ATOM 0 HD1 HIS A 61 7.312 -0.073 35.808 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.280 -3.761 35.612 1.00 0.00 H new ATOM 0 HE1 HIS A 61 9.090 -1.919 35.957 1.00 0.00 H new ATOM 18 N GLY A 62 5.018 -2.428 38.438 1.00 0.00 N ATOM 19 CA GLY A 62 5.234 -3.148 39.687 1.00 0.00 C ATOM 20 C GLY A 62 6.287 -4.248 39.663 1.00 0.00 C ATOM 21 O GLY A 62 6.453 -4.884 40.694 1.00 0.00 O ATOM 0 H GLY A 62 5.851 -2.336 37.857 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.513 -2.425 40.454 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.286 -3.590 39.995 1.00 0.00 H new ATOM 25 N GLY A 63 6.949 -4.543 38.541 1.00 0.00 N ATOM 26 CA GLY A 63 8.057 -5.492 38.500 1.00 0.00 C ATOM 27 C GLY A 63 8.140 -6.214 37.164 1.00 0.00 C ATOM 28 O GLY A 63 9.125 -6.054 36.452 1.00 0.00 O ATOM 0 H GLY A 63 6.729 -4.128 37.636 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.993 -4.965 38.686 1.00 0.00 H new ATOM 0 HA3 GLY A 63 7.938 -6.223 39.300 1.00 0.00 H new ATOM 32 N GLY A 64 7.122 -7.012 36.824 1.00 0.00 N ATOM 33 CA GLY A 64 7.176 -7.835 35.615 1.00 0.00 C ATOM 34 C GLY A 64 6.092 -8.907 35.524 1.00 0.00 C ATOM 35 O GLY A 64 6.290 -9.905 34.839 1.00 0.00 O ATOM 0 H GLY A 64 6.261 -7.104 37.363 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.098 -7.184 34.745 1.00 0.00 H new ATOM 0 HA3 GLY A 64 8.151 -8.319 35.564 1.00 0.00 H new ATOM 39 N TRP A 65 4.978 -8.754 36.245 1.00 0.00 N ATOM 40 CA TRP A 65 3.992 -9.811 36.443 1.00 0.00 C ATOM 41 C TRP A 65 2.603 -9.251 36.145 1.00 0.00 C ATOM 42 O TRP A 65 2.423 -8.576 35.142 1.00 0.00 O ATOM 43 CB TRP A 65 4.191 -10.362 37.864 1.00 0.00 C ATOM 44 CG TRP A 65 4.646 -9.373 38.873 1.00 0.00 C ATOM 45 CD1 TRP A 65 4.017 -8.241 39.227 1.00 0.00 C ATOM 46 CD2 TRP A 65 5.914 -9.374 39.572 1.00 0.00 C ATOM 47 NE1 TRP A 65 4.871 -7.490 39.996 1.00 0.00 N ATOM 48 CE2 TRP A 65 6.022 -8.178 40.326 1.00 0.00 C ATOM 49 CE3 TRP A 65 6.985 -10.278 39.609 1.00 0.00 C ATOM 50 CZ2 TRP A 65 7.143 -7.913 41.128 1.00 0.00 C ATOM 51 CZ3 TRP A 65 8.129 -10.013 40.384 1.00 0.00 C ATOM 52 CH2 TRP A 65 8.202 -8.837 41.152 1.00 0.00 C ATOM 0 H TRP A 65 4.736 -7.880 36.712 1.00 0.00 H new ATOM 0 HA TRP A 65 4.112 -10.653 35.761 1.00 0.00 H new ATOM 0 HB2 TRP A 65 3.249 -10.794 38.203 1.00 0.00 H new ATOM 0 HB3 TRP A 65 4.918 -11.173 37.822 1.00 0.00 H new ATOM 0 HD1 TRP A 65 3.009 -7.967 38.953 1.00 0.00 H new ATOM 0 HE1 TRP A 65 4.677 -6.533 40.290 1.00 0.00 H new ATOM 0 HE3 TRP A 65 6.931 -11.191 39.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 7.191 -7.010 41.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 8.951 -10.713 40.389 1.00 0.00 H new ATOM 0 HH2 TRP A 65 9.073 -8.644 41.761 1.00 0.00 H new ATOM 63 N GLY A 66 1.616 -9.505 37.003 1.00 0.00 N ATOM 64 CA GLY A 66 0.232 -9.108 36.741 1.00 0.00 C ATOM 65 C GLY A 66 -0.006 -7.598 36.871 1.00 0.00 C ATOM 66 O GLY A 66 -0.957 -7.083 36.294 1.00 0.00 O ATOM 0 H GLY A 66 1.750 -9.987 37.892 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -0.045 -9.426 35.736 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -0.426 -9.633 37.434 1.00 0.00 H new ATOM 70 N GLN A 67 0.833 -6.889 37.633 1.00 0.00 N ATOM 71 CA GLN A 67 0.791 -5.476 37.912 1.00 0.00 C ATOM 72 C GLN A 67 0.851 -4.605 36.651 1.00 0.00 C ATOM 73 O GLN A 67 0.069 -3.666 36.567 1.00 0.00 O ATOM 74 CB GLN A 67 1.976 -5.177 38.854 1.00 0.00 C ATOM 75 CG GLN A 67 1.622 -5.257 40.340 1.00 0.00 C ATOM 76 CD GLN A 67 1.005 -3.950 40.822 1.00 0.00 C ATOM 77 OE1 GLN A 67 1.230 -3.530 41.947 1.00 0.00 O ATOM 78 NE2 GLN A 67 0.256 -3.284 39.959 1.00 0.00 N ATOM 0 H GLN A 67 1.619 -7.339 38.103 1.00 0.00 H new ATOM 0 HA GLN A 67 -0.164 -5.226 38.375 1.00 0.00 H new ATOM 0 HB2 GLN A 67 2.781 -5.881 38.644 1.00 0.00 H new ATOM 0 HB3 GLN A 67 2.359 -4.180 38.635 1.00 0.00 H new ATOM 0 HG2 GLN A 67 0.924 -6.077 40.508 1.00 0.00 H new ATOM 0 HG3 GLN A 67 2.518 -5.477 40.920 1.00 0.00 H new ATOM 0 HE21 GLN A 67 0.089 -3.665 39.028 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -0.155 -2.389 40.225 1.00 0.00 H new ATOM 87 N PRO A 68 1.794 -4.817 35.721 1.00 0.00 N ATOM 88 CA PRO A 68 1.751 -4.232 34.385 1.00 0.00 C ATOM 89 C PRO A 68 0.787 -5.027 33.497 1.00 0.00 C ATOM 90 O PRO A 68 0.945 -6.238 33.391 1.00 0.00 O ATOM 91 CB PRO A 68 3.190 -4.352 33.862 1.00 0.00 C ATOM 92 CG PRO A 68 3.757 -5.569 34.607 1.00 0.00 C ATOM 93 CD PRO A 68 3.049 -5.511 35.947 1.00 0.00 C ATOM 0 HA PRO A 68 1.402 -3.200 34.389 1.00 0.00 H new ATOM 0 HB2 PRO A 68 3.211 -4.500 32.782 1.00 0.00 H new ATOM 0 HB3 PRO A 68 3.767 -3.451 34.072 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.546 -6.499 34.079 1.00 0.00 H new ATOM 0 HG3 PRO A 68 4.839 -5.505 34.720 1.00 0.00 H new ATOM 0 HD2 PRO A 68 2.873 -6.514 36.336 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.656 -4.985 36.684 1.00 0.00 H new ATOM 101 N HIS A 69 -0.140 -4.372 32.781 1.00 0.00 N ATOM 102 CA HIS A 69 -1.056 -4.979 31.816 1.00 0.00 C ATOM 103 C HIS A 69 -1.953 -6.099 32.367 1.00 0.00 C ATOM 104 O HIS A 69 -3.162 -5.887 32.486 1.00 0.00 O ATOM 105 CB HIS A 69 -0.311 -5.351 30.521 1.00 0.00 C ATOM 106 CG HIS A 69 -1.209 -5.796 29.392 1.00 0.00 C ATOM 107 ND1 HIS A 69 -0.819 -6.525 28.290 1.00 0.00 N ATOM 108 CD2 HIS A 69 -2.548 -5.549 29.262 1.00 0.00 C ATOM 109 CE1 HIS A 69 -1.908 -6.720 27.524 1.00 0.00 C ATOM 110 NE2 HIS A 69 -2.984 -6.151 28.086 1.00 0.00 N ATOM 0 H HIS A 69 -0.273 -3.364 32.866 1.00 0.00 H new ATOM 0 HA HIS A 69 -1.787 -4.209 31.570 1.00 0.00 H new ATOM 0 HB2 HIS A 69 0.269 -4.490 30.190 1.00 0.00 H new ATOM 0 HB3 HIS A 69 0.399 -6.148 30.741 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.159 -4.986 29.951 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -1.914 -7.259 26.588 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -3.937 -6.158 27.722 1.00 0.00 H new ATOM 118 N GLY A 70 -1.420 -7.288 32.637 1.00 0.00 N ATOM 119 CA GLY A 70 -2.065 -8.401 33.323 1.00 0.00 C ATOM 120 C GLY A 70 -3.202 -9.094 32.568 1.00 0.00 C ATOM 121 O GLY A 70 -3.486 -10.247 32.871 1.00 0.00 O ATOM 0 H GLY A 70 -0.463 -7.513 32.364 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -1.305 -9.146 33.556 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -2.457 -8.037 34.273 1.00 0.00 H new ATOM 125 N GLY A 71 -3.859 -8.424 31.619 1.00 0.00 N ATOM 126 CA GLY A 71 -5.080 -8.902 30.985 1.00 0.00 C ATOM 127 C GLY A 71 -5.911 -7.796 30.328 1.00 0.00 C ATOM 128 O GLY A 71 -6.805 -8.129 29.557 1.00 0.00 O ATOM 0 H GLY A 71 -3.548 -7.519 31.266 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -4.820 -9.644 30.231 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -5.692 -9.408 31.732 1.00 0.00 H new ATOM 132 N GLY A 72 -5.621 -6.505 30.570 1.00 0.00 N ATOM 133 CA GLY A 72 -6.195 -5.425 29.746 1.00 0.00 C ATOM 134 C GLY A 72 -7.140 -4.491 30.501 1.00 0.00 C ATOM 135 O GLY A 72 -8.089 -3.973 29.926 1.00 0.00 O ATOM 0 H GLY A 72 -5.003 -6.187 31.317 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -5.382 -4.835 29.323 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -6.734 -5.870 28.910 1.00 0.00 H new ATOM 139 N TRP A 73 -6.910 -4.311 31.800 1.00 0.00 N ATOM 140 CA TRP A 73 -7.867 -3.758 32.761 1.00 0.00 C ATOM 141 C TRP A 73 -7.296 -2.490 33.423 1.00 0.00 C ATOM 142 O TRP A 73 -7.087 -1.504 32.726 1.00 0.00 O ATOM 143 CB TRP A 73 -8.287 -4.897 33.715 1.00 0.00 C ATOM 144 CG TRP A 73 -7.261 -5.930 34.047 1.00 0.00 C ATOM 145 CD1 TRP A 73 -5.945 -5.701 34.184 1.00 0.00 C ATOM 146 CD2 TRP A 73 -7.437 -7.369 34.199 1.00 0.00 C ATOM 147 NE1 TRP A 73 -5.294 -6.883 34.400 1.00 0.00 N ATOM 148 CE2 TRP A 73 -6.162 -7.952 34.456 1.00 0.00 C ATOM 149 CE3 TRP A 73 -8.543 -8.240 34.127 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -5.995 -9.329 34.656 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -8.385 -9.627 34.315 1.00 0.00 C ATOM 152 CH2 TRP A 73 -7.116 -10.171 34.580 1.00 0.00 C ATOM 0 H TRP A 73 -6.018 -4.555 32.230 1.00 0.00 H new ATOM 0 HA TRP A 73 -8.781 -3.403 32.285 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -8.626 -4.447 34.648 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -9.146 -5.405 33.276 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -5.473 -4.731 34.132 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -4.283 -6.965 34.507 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -9.525 -7.838 33.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -5.017 -9.737 34.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -9.245 -10.277 34.255 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -7.004 -11.235 34.725 1.00 0.00 H new ATOM 163 N GLY A 74 -6.998 -2.494 34.732 1.00 0.00 N ATOM 164 CA GLY A 74 -6.475 -1.326 35.465 1.00 0.00 C ATOM 165 C GLY A 74 -4.960 -1.372 35.716 1.00 0.00 C ATOM 166 O GLY A 74 -4.382 -0.440 36.266 1.00 0.00 O ATOM 0 H GLY A 74 -7.115 -3.319 35.321 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -6.713 -0.422 34.904 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -6.989 -1.251 36.423 1.00 0.00 H new ATOM 170 N GLN A 75 -4.342 -2.486 35.333 1.00 0.00 N ATOM 171 CA GLN A 75 -2.921 -2.800 35.388 1.00 0.00 C ATOM 172 C GLN A 75 -2.139 -2.245 34.173 1.00 0.00 C ATOM 173 O GLN A 75 -0.947 -1.965 34.307 1.00 0.00 O ATOM 174 CB GLN A 75 -2.801 -4.333 35.448 1.00 0.00 C ATOM 175 CG GLN A 75 -3.195 -5.015 36.773 1.00 0.00 C ATOM 176 CD GLN A 75 -4.481 -4.512 37.428 1.00 0.00 C ATOM 177 OE1 GLN A 75 -4.466 -3.601 38.240 1.00 0.00 O ATOM 178 NE2 GLN A 75 -5.636 -5.058 37.078 1.00 0.00 N ATOM 0 H GLN A 75 -4.875 -3.262 34.940 1.00 0.00 H new ATOM 0 HA GLN A 75 -2.481 -2.327 36.266 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.419 -4.752 34.654 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -1.769 -4.601 35.223 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -3.297 -6.085 36.592 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.376 -4.889 37.481 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -5.655 -5.820 36.400 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -6.506 -4.717 37.487 1.00 0.00 H new ATOM 187 N PRO A 76 -2.705 -2.129 32.952 1.00 0.00 N ATOM 188 CA PRO A 76 -2.197 -1.203 31.952 1.00 0.00 C ATOM 189 C PRO A 76 -2.788 0.185 32.265 1.00 0.00 C ATOM 190 O PRO A 76 -3.300 0.405 33.363 1.00 0.00 O ATOM 191 CB PRO A 76 -2.691 -1.792 30.633 1.00 0.00 C ATOM 192 CG PRO A 76 -4.086 -2.312 30.986 1.00 0.00 C ATOM 193 CD PRO A 76 -3.988 -2.632 32.477 1.00 0.00 C ATOM 0 HA PRO A 76 -1.114 -1.078 31.925 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -2.729 -1.040 29.845 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -2.040 -2.592 30.280 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -4.854 -1.565 30.787 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -4.343 -3.196 30.403 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -4.808 -2.166 33.023 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.064 -3.706 32.644 1.00 0.00 H new ATOM 201 N HIS A 77 -2.737 1.132 31.318 1.00 0.00 N ATOM 202 CA HIS A 77 -3.020 2.535 31.604 1.00 0.00 C ATOM 203 C HIS A 77 -2.055 3.063 32.681 1.00 0.00 C ATOM 204 O HIS A 77 -1.072 2.391 32.994 1.00 0.00 O ATOM 205 CB HIS A 77 -4.533 2.769 31.821 1.00 0.00 C ATOM 206 CG HIS A 77 -4.906 4.223 31.932 1.00 0.00 C ATOM 207 ND1 HIS A 77 -5.695 4.777 32.916 1.00 0.00 N ATOM 208 CD2 HIS A 77 -4.336 5.251 31.230 1.00 0.00 C ATOM 209 CE1 HIS A 77 -5.585 6.113 32.820 1.00 0.00 C ATOM 210 NE2 HIS A 77 -4.739 6.435 31.831 1.00 0.00 N ATOM 0 H HIS A 77 -2.500 0.945 30.344 1.00 0.00 H new ATOM 0 HA HIS A 77 -2.808 3.163 30.738 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -5.084 2.323 30.993 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.846 2.252 32.728 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -6.260 4.266 33.594 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -3.692 5.158 30.368 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -6.102 6.823 33.448 1.00 0.00 H new ATOM 218 N GLY A 78 -2.188 4.328 33.098 1.00 0.00 N ATOM 219 CA GLY A 78 -1.081 5.065 33.695 1.00 0.00 C ATOM 220 C GLY A 78 -0.943 6.519 33.264 1.00 0.00 C ATOM 221 O GLY A 78 0.099 7.093 33.553 1.00 0.00 O ATOM 0 H GLY A 78 -3.056 4.859 33.030 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -1.193 5.036 34.779 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -0.153 4.545 33.456 1.00 0.00 H new ATOM 225 N GLY A 79 -1.892 7.105 32.532 1.00 0.00 N ATOM 226 CA GLY A 79 -1.924 8.529 32.222 1.00 0.00 C ATOM 227 C GLY A 79 -2.397 8.758 30.794 1.00 0.00 C ATOM 228 O GLY A 79 -3.508 9.237 30.592 1.00 0.00 O ATOM 0 H GLY A 79 -2.675 6.589 32.131 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -2.588 9.043 32.917 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -0.931 8.958 32.354 1.00 0.00 H new ATOM 232 N GLY A 80 -1.572 8.392 29.805 1.00 0.00 N ATOM 233 CA GLY A 80 -1.913 8.686 28.407 1.00 0.00 C ATOM 234 C GLY A 80 -0.810 8.367 27.399 1.00 0.00 C ATOM 235 O GLY A 80 -0.831 8.883 26.289 1.00 0.00 O ATOM 0 H GLY A 80 -0.686 7.905 29.940 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -2.806 8.121 28.139 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -2.167 9.743 28.324 1.00 0.00 H new ATOM 239 N TRP A 81 0.181 7.560 27.780 1.00 0.00 N ATOM 240 CA TRP A 81 1.445 7.410 27.055 1.00 0.00 C ATOM 241 C TRP A 81 1.745 5.923 26.863 1.00 0.00 C ATOM 242 O TRP A 81 0.824 5.128 26.700 1.00 0.00 O ATOM 243 CB TRP A 81 2.516 8.194 27.837 1.00 0.00 C ATOM 244 CG TRP A 81 2.318 8.244 29.306 1.00 0.00 C ATOM 245 CD1 TRP A 81 2.175 7.189 30.124 1.00 0.00 C ATOM 246 CD2 TRP A 81 2.101 9.428 30.111 1.00 0.00 C ATOM 247 NE1 TRP A 81 1.767 7.649 31.351 1.00 0.00 N ATOM 248 CE2 TRP A 81 1.759 9.026 31.426 1.00 0.00 C ATOM 249 CE3 TRP A 81 2.137 10.802 29.833 1.00 0.00 C ATOM 250 CZ2 TRP A 81 1.444 9.952 32.430 1.00 0.00 C ATOM 251 CZ3 TRP A 81 1.823 11.750 30.827 1.00 0.00 C ATOM 252 CH2 TRP A 81 1.471 11.324 32.123 1.00 0.00 C ATOM 0 H TRP A 81 0.127 6.981 28.618 1.00 0.00 H new ATOM 0 HA TRP A 81 1.412 7.825 26.048 1.00 0.00 H new ATOM 0 HB2 TRP A 81 3.490 7.749 27.633 1.00 0.00 H new ATOM 0 HB3 TRP A 81 2.546 9.215 27.456 1.00 0.00 H new ATOM 0 HD1 TRP A 81 2.351 6.156 29.862 1.00 0.00 H new ATOM 0 HE1 TRP A 81 1.499 7.039 32.123 1.00 0.00 H new ATOM 0 HE3 TRP A 81 2.409 11.138 28.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 1.185 9.617 33.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 1.852 12.804 30.595 1.00 0.00 H new ATOM 0 HH2 TRP A 81 1.222 12.052 32.881 1.00 0.00 H new ATOM 263 N GLY A 82 3.012 5.525 26.931 1.00 0.00 N ATOM 264 CA GLY A 82 3.458 4.139 26.758 1.00 0.00 C ATOM 265 C GLY A 82 3.026 3.179 27.878 1.00 0.00 C ATOM 266 O GLY A 82 3.556 2.080 27.956 1.00 0.00 O ATOM 0 H GLY A 82 3.780 6.172 27.113 1.00 0.00 H new ATOM 0 HA2 GLY A 82 3.074 3.764 25.809 1.00 0.00 H new ATOM 0 HA3 GLY A 82 4.546 4.128 26.689 1.00 0.00 H new ATOM 270 N GLN A 83 2.106 3.580 28.764 1.00 0.00 N ATOM 271 CA GLN A 83 1.489 2.771 29.786 1.00 0.00 C ATOM 272 C GLN A 83 0.158 2.196 29.270 1.00 0.00 C ATOM 273 O GLN A 83 -0.051 0.990 29.370 1.00 0.00 O ATOM 274 CB GLN A 83 1.308 3.630 31.054 1.00 0.00 C ATOM 275 CG GLN A 83 2.386 3.411 32.124 1.00 0.00 C ATOM 276 CD GLN A 83 2.554 1.928 32.441 1.00 0.00 C ATOM 277 OE1 GLN A 83 3.657 1.400 32.448 1.00 0.00 O ATOM 278 NE2 GLN A 83 1.453 1.209 32.579 1.00 0.00 N ATOM 0 H GLN A 83 1.761 4.540 28.775 1.00 0.00 H new ATOM 0 HA GLN A 83 2.122 1.921 30.039 1.00 0.00 H new ATOM 0 HB2 GLN A 83 1.304 4.682 30.769 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.332 3.414 31.489 1.00 0.00 H new ATOM 0 HG2 GLN A 83 3.335 3.822 31.778 1.00 0.00 H new ATOM 0 HG3 GLN A 83 2.117 3.952 33.031 1.00 0.00 H new ATOM 0 HE21 GLN A 83 0.541 1.666 32.571 1.00 0.00 H new ATOM 0 HE22 GLN A 83 1.516 0.197 32.694 1.00 0.00 H new ATOM 287 N PRO A 84 -0.780 3.010 28.747 1.00 0.00 N ATOM 288 CA PRO A 84 -1.909 2.486 27.985 1.00 0.00 C ATOM 289 C PRO A 84 -1.533 2.060 26.558 1.00 0.00 C ATOM 290 O PRO A 84 -2.098 1.087 26.071 1.00 0.00 O ATOM 291 CB PRO A 84 -2.947 3.612 27.953 1.00 0.00 C ATOM 292 CG PRO A 84 -2.114 4.882 28.136 1.00 0.00 C ATOM 293 CD PRO A 84 -0.986 4.418 29.053 1.00 0.00 C ATOM 0 HA PRO A 84 -2.287 1.580 28.459 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -3.494 3.625 27.010 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -3.684 3.499 28.748 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -1.734 5.257 27.186 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -2.696 5.686 28.586 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -0.077 4.993 28.877 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -1.252 4.556 30.101 1.00 0.00 H new TER 301 PRO A 84